4-[4-(benzyloxy)butanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 472839
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CN(C(=O)CCCOCc2ccccc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-18-9-11-20(12-10-18)24-14-13-23(16-22(24)26)21(25)8-5-15-27-17-19-6-3-2-4-7-19/h2-4,6-7,9-12H,5,8,13-17H2,1H3
• InChIKey: FLUPPVMYFYVIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzyloxy)butanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[4-(benzyloxy)butanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[4-(benzyloxy)butanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.306025
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.611337
• LogD (pH = 7.4): 2.611337
• Log P: 2.611337
• 摩尔折射率: 105.3297 cm^3
• 极化性: 40.62318 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7